David R. Bowler
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View article: Exploration of Stable Atomic Configurations in Graphene-like BCN Systems by Density Functional Theory and Bayesian Optimization
Exploration of Stable Atomic Configurations in Graphene-like BCN Systems by Density Functional Theory and Bayesian Optimization Open
h-BCN is an intriguing material system where the bandgap varies considerably depending on the atomic configuration, even at a fixed composition. Exploring stable atomic configurations in this system is crucial for discussing the energetic …
View article: Augmentation of the electron counting rule with Ising model
Augmentation of the electron counting rule with Ising model Open
The stability of a mixture of two different surface reconstructions is investigated focusing on GaN(0001) surface mixed with Gaad(2×2) and 3Ga-H(2×2) domains using the density functional theory calculations. Since the number of candidate s…
View article: Polarity vs Chirality: Functionality from competing magneto-structural instabilities
Polarity vs Chirality: Functionality from competing magneto-structural instabilities Open
We report a phenomenological magneto-structural model based on competing free-energy terms that couple either polar or chiral distortions in cubic quadruple perovskites, depending on the global direction of magnetic moments. The model natu…
View article: Single‐Atom Control of Arsenic Incorporation in Silicon for High‐Yield Artificial Lattice Fabrication
Single‐Atom Control of Arsenic Incorporation in Silicon for High‐Yield Artificial Lattice Fabrication Open
Artificial lattices constructed from individual dopant atoms within a semiconductor crystal hold promise to provide novel materials with tailored electronic, magnetic, and optical properties. These custom‐engineered lattices are anticipate…
View article: Single-Atom Control of Arsenic Incorporation in Silicon for High-Yield Artificial Lattice Fabrication
Single-Atom Control of Arsenic Incorporation in Silicon for High-Yield Artificial Lattice Fabrication Open
Artificial lattices constructed from individual dopant atoms within a semiconductor crystal hold promise to provide novel materials with tailored electronic, magnetic, and optical properties. These custom engineered lattices are anticipate…
View article: Roadmap on electronic structure codes in the exascale era
Roadmap on electronic structure codes in the exascale era Open
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including mate…
View article: Emergence of metallic surface states and negative differential conductance in thin <i>β</i>-FeSi<sub>2</sub> films on Si(001)
Emergence of metallic surface states and negative differential conductance in thin <i>β</i>-FeSi<sub>2</sub> films on Si(001) Open
The electronic properties of the surface of β -FeSi 2 have been debated for a long. We studied the surface states of β -FeSi 2 films grown on Si(001) substrates using scanning tunnelling microscopy (STM) and spectroscopy (STS), with the ai…
View article: Roadmap on Electronic Structure Codes in the Exascale Era
Roadmap on Electronic Structure Codes in the Exascale Era Open
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including mate…
View article: Large-Scale DFT Methods for Calculations of Materials with Complex Structures
Large-Scale DFT Methods for Calculations of Materials with Complex Structures Open
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the multi-…
View article: Large-scale DFT methods for calculations of materials with complex structures
Large-scale DFT methods for calculations of materials with complex structures Open
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the multi-…
View article: Origin of Ferroelectric Domain Wall Alignment with Surface Trenches in Ultrathin Films
Origin of Ferroelectric Domain Wall Alignment with Surface Trenches in Ultrathin Films Open
Engraving trenches on the surfaces of ultrathin ferroelectric (FE) films and superlattices promises control over the orientation and direction of FE domain walls (DWs). Through exploiting the phenomenon of DW-surface trench (ST) parallel a…
View article: Supplemental data for the letter "The origin of ferroelectric domain wall alignment with surface trenches in ultrathin films"
Supplemental data for the letter "The origin of ferroelectric domain wall alignment with surface trenches in ultrathin films" Open
1) EnergyDifferenceTrenches.xml \(\rightarrow\) Total energy/energy difference data used used for Table I in the main text. Some further analysis of the different terms in the Kohn-Sham total energy is also included. 2) example_in…
View article: Supplemental data for the letter "The origin of ferroelectric domain wall alignment with surface trenches in ultrathin films"
Supplemental data for the letter "The origin of ferroelectric domain wall alignment with surface trenches in ultrathin films" Open
1) EnergyDifferenceTrenches.xml \(\rightarrow\) Total energy/energy difference data used used for Table I in the main text. Some further analysis of the different terms in the Kohn-Sham total energy is also included. 2) example_in…
View article: A re-examination of antiferroelectric PbZrO$_3$ and PbHfO$_3$: an 80-atom $Pnam$ structure
A re-examination of antiferroelectric PbZrO$_3$ and PbHfO$_3$: an 80-atom $Pnam$ structure Open
First principles density functional theory (DFT) simulations of antiferroelectric (AFE) PbZrO$_3$ and PbHfO$_3$ reveal a dynamical instability in the phonon spectra of their purported low temperature $Pbam$ ground states. This instability …
View article: Insight into the Charge Density Wave Gap from Contrast Inversion in Topographic STM Images
Insight into the Charge Density Wave Gap from Contrast Inversion in Topographic STM Images Open
Charge density waves (CDWs) are understood in great detail in one dimension, but they remain largely enigmatic in two-dimensional systems. In particular, numerous aspects of the associated energy gap and the formation mechanism are not ful…
View article: OrderN/CONQUEST-release: Hot fix for force/stress bug
OrderN/CONQUEST-release: Hot fix for force/stress bug Open
When running without neutral atom potentials, there were errors in the forces and stresses which this fixes.
View article: Polar Morphologies from First Principles: PbTiO<sub>3</sub> Films on SrTiO<sub>3</sub> Substrates and the p(2×Λ) Surface Reconstruction
Polar Morphologies from First Principles: PbTiO<sub>3</sub> Films on SrTiO<sub>3</sub> Substrates and the p(2×Λ) Surface Reconstruction Open
Low‐dimensional structures comprised of ferroelectric (FE) PbTiO 3 (PTO) and quantum paraelectric SrTiO 3 (STO) are hosts to complex polarization textures such as polar waves, flux‐closure domains, and polar skyrmion phases. Density functi…
View article: Polar morphologies from first principles: PbTiO$_3$ films on SrTiO$_3$ substrates and the $p(2 \times \Lambda)$ surface reconstruction
Polar morphologies from first principles: PbTiO$_3$ films on SrTiO$_3$ substrates and the $p(2 \times \Lambda)$ surface reconstruction Open
Low dimensional structures comprised of ferroelectric (FE) PbTiO$_3$ (PTO) and quantum paraelectric SrTiO$_3$ (STO) are hosts to complex polarization textures such as polar waves, flux-closure domains and polar skyrmion phases. Density fun…
View article: The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO<sub>3</sub> perovskites
The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO<sub>3</sub> perovskites Open
The perovskite oxides are known to be susceptible to structural distortions\nover a long wavelength when compared to their parent cubic structures. From an\nab initio simulation perspective, this requires accurate calculations including\nm…
View article: Large scale and linear scaling DFT with the CONQUEST code
Large scale and linear scaling DFT with the CONQUEST code Open
We survey the underlying theory behind the large-scale and linear scaling density functional theory code, conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with diagonalization and millions of atoms …
View article: The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO$_3$ perovskites
The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO$_3$ perovskites Open
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
View article: Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs Open
Aquation free energy profiles of neutral cisplatin and cationic monofunctional derivatives, including triaminochloroplatinum(II) and cis-diammine(pyridine)chloroplatinum(II), were computed using state of the art thermodynamic integration, …
View article: First-principles soft-mode lattice dynamics of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>PbZr</mml:mi><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>Ti</mml:mi><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> and shortcomings of the virtual crystal approximation
First-principles soft-mode lattice dynamics of and shortcomings of the virtual crystal approximation Open
A comparative study between PbTiO$_3$, PbZrO$_3$, and the solid solution\nPbZr$_{0.5}$Ti$_{0.5}$O$_3$ is performed on the soft mode lattice dynamics\nwithin the first Brillouin Zone. We consider the six unique B-site orderings\nfor PbZr$_{…
View article: Doping dependent charge density wave contrast inversion in topographic STM images of TiSe2
Doping dependent charge density wave contrast inversion in topographic STM images of TiSe2 Open
View article: Author Correction: Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport
Author Correction: Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport Open
View article: DFT study of undoped and As-doped Si nanowires approaching the bulk limit
DFT study of undoped and As-doped Si nanowires approaching the bulk limit Open
The electronic properties of pure and As-doped Si nanowires (NWs) with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped NWs, the DFT bandgap reduces with increasi…
View article: Influence of crystal structure on charge carrier effective masses in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>BiFeO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Influence of crystal structure on charge carrier effective masses in Open
Ferroelectric-based photovoltaics have shown great promise as a source of\nrenewable energy, thanks to their in-built charge separation capability, yet\ntheir efficiency is often limited by low charge carrier mobilities. In this\nwork, we …
View article: An Ab Initio Study of Aluminium self-compensation in Bulk Silicon
An Ab Initio Study of Aluminium self-compensation in Bulk Silicon Open
We have used density functional theory to study the energetics and electronic structure of aluminium dopants in crystalline silicon. We present data regarding the atomic and electronic structure and properties of pairs of substitutional al…
View article: Semimetal-to-semiconductor transition and charge-density-wave suppression in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mo>−</mml:mo><mml:msub><mml:mi>TiSe</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math> single crystals
Semimetal-to-semiconductor transition and charge-density-wave suppression in single crystals Open
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View article: Towards Surface Potential Mapping on Atomic Length Scale
Towards Surface Potential Mapping on Atomic Length Scale Open
The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there i…